Optimization of spectral search strategies in the mid-infrared region

Michael Boruta; Richard T. Carl; William M. Grim III; Frank J. Tontala

doi:10.1117/12.166593

31 January 1994 Optimization of spectral search strategies in the mid-infrared region

Michael Boruta, Richard T. Carl, William M. Grim III, Frank J. Tontala

Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166593
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada

Abstract

Spectral searching of mid-infrared data is a common step in the analysis of unknown compounds. However, several commonly used algorithms for spectral matching are known to fail or produce confusing results under certain circumstances. This phenomenon can result in misinterpretation for the non-spectroscopist and annoyance for the spectroscopist. Improvements in algorithm selection and various information filters should reduce the occurrence of this phenomenon. Euclidean distance and least-squares are two common search algorithms. Conditions under which these algorithms can fail are presented. When these conditions exist and are recognized, proper algorithm selection can improve search results. Additional strategies such as limiting the spectral range, prefiltering the search algorithm by peak, substructure, or functional groups were investigated. These search strategies can be implemented by both the novice and the experienced spectroscopist.

Citation Download Citation

Michael Boruta, Richard T. Carl, William M. Grim III, and Frank J. Tontala "Optimization of spectral search strategies in the mid-infrared region", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); https://doi.org/10.1117/12.166593

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